(3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one

C17H24N4O — CID 129264675

IUPAC(3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one
SMILESCC(=O)[C@@H](CC(C)C)[C@@H](c1nn[nH]n1)C(C)c1ccccc1
InChIInChI=1S/C17H24N4O/c1-11(2)10-15(13(4)22)16(17-18-20-21-19-17)12(3)14-8-6-5-7-9-14/h5-9,11-12,15-16H,10H2,1-4H3,(H,18,19,20,21)/t12?,15-,16+/m1/s1
InChIKeyRCKBUQRYRRPRLA-AGIABQAESA-N
MW300.41 g/mol
LogP3.34
Rot. Bonds7

About (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one

(3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one (PubChem CID 129264675) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one
PubChem CID129264675
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one
SMILESCC(=O)[C@@H](CC(C)C)[C@@H](c1nn[nH]n1)C(C)c1ccccc1
InChIInChI=1S/C17H24N4O/c1-11(2)10-15(13(4)22)16(17-18-20-21-19-17)12(3)14-8-6-5-7-9-14/h5-9,11-12,15-16H,10H2,1-4H3,(H,18,19,20,21)/t12?,15-,16+/m1/s1
InChIKeyRCKBUQRYRRPRLA-AGIABQAESA-N
XLogP3.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(1S)-2-(6-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-5-methylhexan-2-one
CID 129264722
2-phenyl-2-(2H-tetrazol-5-yl)acetic acid
CID 54210664
3-phenyl-3-(2H-tetrazol-5-yl)propanoic acid
CID 82127283
(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one
CID 129264669
[3-methyl-1-(2H-tetrazol-5-yl)butyl]carbamic acid
CID 19938437
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(1S,2S)-2-amino-2-phenyl-1-(2H-tetrazol-5-yl)ethanol
CID 130427905
2-[1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123691063
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-phenylpentanoic acid
CID 118499885
N-[(1R)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864135
N-[(1S)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864140

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one?
The IUPAC name of (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one (CID 129264675) is (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one.
What is the SMILES notation for (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one?
The canonical SMILES for (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one is CC(=O)[C@@H](CC(C)C)[C@@H](c1nn[nH]n1)C(C)c1ccccc1.
What is the InChIKey of (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one?
The InChIKey is RCKBUQRYRRPRLA-AGIABQAESA-N. The full InChI is InChI=1S/C17H24N4O/c1-11(2)10-15(13(4)22)16(17-18-20-21-19-17)12(3)14-8-6-5-7-9-14/h5-9,11-12,15-16H,10H2,1-4H3,(H,18,19,20,21)/t12?,15-,16+/m1/s1.
What are the key properties of (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one?
(3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one has a molecular weight of 300.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-methylpropyl)-5-phenyl-4-(2H-tetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 129264675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).